dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

C17H19NO7S — CID 6386036

IUPACdimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C17H19NO7S/c1-5-6-7-8-12(20)25-9-11(19)18-15-13(16(21)23-3)10(2)14(26-15)17(22)24-4/h5-8H,9H2,1-4H3,(H,18,19)/b6-5+,8-7+
InChIKeyCTRJVHLQEVJNNF-BSWSSELBSA-N
MW381.41 g/mol
LogP2.24
Rot. Bonds7

About dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 6386036) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID6386036
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Namedimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC
InChIInChI=1S/C17H19NO7S/c1-5-6-7-8-12(20)25-9-11(19)18-15-13(16(21)23-3)10(2)14(26-15)17(22)24-4/h5-8H,9H2,1-4H3,(H,18,19)/b6-5+,8-7+
InChIKeyCTRJVHLQEVJNNF-BSWSSELBSA-N
XLogP2.24
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-2-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2618032
dimethyl 3-methyl-5-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 7873029
ethyl 2-[(2-but-2-enoyloxyacetyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5222000
dimethyl 5-[[2-(2-cyclopentylacetyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2617231
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020945
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(E)-pent-2-enoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8673349
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-sulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 87894756
diethyl 3-methyl-5-[[2-[3-(5-methylfuran-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2,4-dicarboxylate
CID 5239045
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
dimethyl 5-[[2-(6-chloropyridine-3-carbonyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2589629
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020944

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 6386036) is dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is C/C=C/C=C/C(=O)OCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC.
What is the InChIKey of dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CTRJVHLQEVJNNF-BSWSSELBSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-5-6-7-8-12(20)25-9-11(19)18-15-13(16(21)23-3)10(2)14(26-15)17(22)24-4/h5-8H,9H2,1-4H3,(H,18,19)/b6-5+,8-7+.
What are the key properties of dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 381.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 6386036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).